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- ChemComp-2DZ: [5-methoxy-2-({[2-nitro-4-(trifluoromethyl)phenyl]sulfonyl}carbam... -

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Basic information

EntryDatabase: PDB chemical components / ID: 2DZ
NameName: [5-methoxy-2-({[2-nitro-4-(trifluoromethyl)phenyl]sulfonyl}carbamoyl)-1H-indol-1-yl]acetic acid

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Chemical information

Composition
Formula: C19H14F3N3O8S / Number of atoms: 48 / Formula weight: 501.39 / Formal charge: 0
Others

4mun

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 2DZ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4MUN
History
Create componentSep 25, 2013
Initial releaseAug 27, 2014
External linksUniChem / ChemSpider / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

ACDLabs 12.01FC(F)(F)c1ccc(c([N+]([O-])=O)c1)S(=O)(=O)NC(=O)c3cc2cc(OC)ccc2n3CC(=O)O
CACTVS 3.385COc1ccc2n(CC(O)=O)c(cc2c1)C(=O)N[S](=O)(=O)c3ccc(cc3[N+]([O-])=O)C(F)(F)F
OpenEye OEToolkits 1.7.6COc1ccc2c(c1)cc(n2CC(=O)O)C(=O)NS(=O)(=O)c3ccc(cc3[N+](=O)[O-])C(F)(F)F

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SMILES CANONICAL

CACTVS 3.385COc1ccc2n(CC(O)=O)c(cc2c1)C(=O)N[S](=O)(=O)c3ccc(cc3[N+]([O-])=O)C(F)(F)F
OpenEye OEToolkits 1.7.6COc1ccc2c(c1)cc(n2CC(=O)O)C(=O)NS(=O)(=O)c3ccc(cc3[N+](=O)[O-])C(F)(F)F

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InChI

InChI 1.03InChI=1S/C19H14F3N3O8S/c1-33-12-3-4-13-10(6-12)7-15(24(13)9-17(26)27)18(28)23-34(31,32)16-5-2-11(19(20,21)22)8-14(16)25(29)30/h2-8H,9H2,1H3,(H,23,28)(H,26,27)

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InChIKey

InChI 1.03PCVZSEOYPYERFT-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01[5-methoxy-2-({[2-nitro-4-(trifluoromethyl)phenyl]sulfonyl}carbamoyl)-1H-indol-1-yl]acetic acid
OpenEye OEToolkits 1.7.62-[5-methoxy-2-[[2-nitro-4-(trifluoromethyl)phenyl]sulfonylcarbamoyl]indol-1-yl]ethanoic acid

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PDB entries

Showing all 1 items

PDB-4mun:
Crystal structure of pantothenate synthetase in complex with 2-(5-methoxy-2-(2-nitro-4-(trifluoromethyl)phenylsulfonylcarbamoyl)-1H-indol-1-yl)acetic acid

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